The systems were further equilibrated by carrying out short simulations in the isothermal-isobaric (\(NPT\) ) ensemble. The temperature and pressure of the system were controlled by the stochastic velocity rescaling thermostat[1]} and the Berendsen barostat,[2]} respectively. For the production \(NPT\)  simulations, we retain the same thermostat but switch to an isotropic Parrinello-Rahman barostat.[3]} A time step of 2 fs is used in all production simulations. The coupling constants for the thermostat and barostat were 0.5 ps and 1 ps, respectively. A cut-off of 0.7 and 0.85 was used for both the van der Waals and the short-range Coulomb interactions for NaCl and CO\(_2\)  systems, respectively. Particle Mesh Ewald was utilized to treat the long-range electrostatic interactions. The LINCS algorithm was used to constraint the bonds. The Joung-Cheatham[4]} and EPM2-flexible potential model[5]}, [6]} parameters were used to simulate NaCl and CO\(_2\) , respectively.
